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	hartrees
Energy at 0K	-245.883637
Energy at 298.15K
HF Energy	-245.883637
Nuclear repulsion energy	160.059081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3374	3194	0.56	121.86	0.11	0.19
2	A'	3349	3170	0.85	39.46	0.65	0.79
3	A'	3331	3154	0.71	81.55	0.46	0.63
4	A'	1612	1526	8.46	2.64	0.11	0.20
5	A'	1478	1399	28.91	29.71	0.40	0.57
6	A'	1406	1331	5.01	4.72	0.12	0.22
7	A'	1263	1195	8.16	8.94	0.28	0.44
8	A'	1168	1105	19.50	8.30	0.53	0.70
9	A'	1113	1053	3.50	7.79	0.13	0.24
10	A'	1066	1009	15.46	3.08	0.70	0.83
11	A'	945	895	3.94	5.12	0.66	0.80
12	A'	926	876	1.33	1.51	0.61	0.76
13	A'	797	755	21.93	8.46	0.18	0.30
14	A"	956	905	4.14	2.06	0.75	0.86
15	A"	919	870	2.64	0.63	0.75	0.86
16	A"	817	773	79.14	0.88	0.75	0.86
17	A"	644	610	6.35	0.06	0.75	0.86
18	A"	604	572	11.17	1.50	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.378
C2	0.633	-0.961
C3	0.000	1.147
N4	-0.687	-1.029
O5	-1.112	0.349
H6	2.148	0.700
H7	1.199	-1.878
H8	-0.180	2.207

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4259	1.3605	2.2921	2.2343	1.0749	2.2572	2.2448
C2	1.4259		2.2013	1.3221	2.1823	2.2480	1.0770	3.2707
C3	1.3605	2.2013		2.2817	1.3683	2.1942	3.2537	1.0749
N4	2.2921	1.3221	2.2817		1.4421	3.3205	2.0682	3.2751
O5	2.2343	2.1823	1.3683	1.4421		3.2786	3.2092	2.0782
H6	1.0749	2.2480	2.1942	3.3205	3.2786		2.7467	2.7730
H7	2.2572	1.0770	3.2537	2.0682	3.2092	2.7467		4.3109
H8	2.2448	3.2707	1.0749	3.2751	2.0782	2.7730	4.3109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.992	C1	C2	H7	128.260
C1	C3	O5	109.928	C1	C3	H8	134.030
C2	C1	C3	104.347	C2	C1	H6	127.470
C2	N4	O5	104.196	C3	C1	H6	128.183
C3	O5	N4	108.536	N4	C2	H7	118.748
O5	C3	H8	116.041

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: mPW1PW91/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.238
2	C	-0.019
3	C	0.132
4	N	-0.128
5	O	-0.409
6	H	0.205
7	H	0.225
8	H	0.232

	x	y	z	Total
	3.228	1.599	0.000	3.602
CHELPG
AIM
ESP

	x	y	z
x	5.918	-0.249	0.000
y	-0.249	6.555	0.000
z	0.000	0.000	2.170

<r²>	78.251
(<r²>)^1/2	8.846

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)